Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2)

CAS Registry Number®

101020-79-5

CAS Name

Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2)

Molecular Formula

C15H23N6O5S.C4H10O6S2.1/2C4H8O6S2

Cite this Page

Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=101020-79-5 (retrieved 2024-11-22) (CAS RN: 101020-79-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C15H22N6O5S.2C4H10O6S2/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;2*5-11(6,7)3-1-2-4-12(8,9)10/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2*1-4H2,(H,5,6,7)(H,8,9,10)/p-1/t7-,8+,10+,11+,14+,27?;;/m0../s1

InChIKey

InChIKey=PVCDYZJGZPCASW-NGKVPNEUSA-M

SMILES

C(S(=O)(=O)O)CCCS(=O)(=O)O.C(S(=O)(=O)[O-])CCCS(=O)(=O)[O-].O[C@H]1[C@H](N2C=3C(N=C2)=C(N)N=CN3)O[C@H](C[S+](CC[C@@H](C(O)=O)N)C)[C@H]1O

Canonical SMILES

O=C(O)C(N)CC[S+](C)CC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O.O=S(=O)([O-])CCCCS(=O)(=O)[O-].O=S(=O)(O)CCCCS(=O)(=O)O

Other Names for this Substance

  • Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2)
  • Adenosine, 5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxy-, (3S)-, 1,4-butanedisulfonate (salt), 1,4-butanedisulfonate (salt) (2:1:2)
  • 1,4-Butanedisulfonic acid, ion(2-), bis[(3S)-5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxyadenosine], 1,4-butanedisulfonate (1:2) (salt)
  • 1,4-Butanedisulfonic acid, compd. with (3S)-5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxyadenosine 1,4-butanedisulfonate (salt) (2:2:1)
  • 1,4-Butanedisulfonic acid, ion(2-), bis[5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxyadenosine], 1,4-butanedisulfonate (1:2) (salt)

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Deleted or Replaced CAS Registry Numbers

102578-12-1

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